Chemical Components in the PDB

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L2H : Summary

Code

L2H

One-letter code

X

Molecule name

(12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2. 1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dode caene-10,25-dione

Synonyms

Telomestatin derivative

Systematic names

ProgramVersionName
ACDLabs 12.01 (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione

Formula

C32 H34 N10 O8

Formal charge

0

Molecular weight

686.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5NC(c1nc(c(o1)C)c2oc(c(n2)c3occ(n3)C(=O)NC(c7nc(c4nc(co4)c6nc5co6)co7)CCCCN)C)CCCCN
SMILES CACTVS 3.385 Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[CH](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[CH]2CCCCN
SMILES OpenEye OEToolkits 1.7.6 Cc1c-2nc(o1)-c3c(oc(n3)C(NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)C(NC(=O)c7coc2n7)CCCCN)CCCCN)C
Canonical SMILES CACTVS 3.385 Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c-2nc(o1)-c3c(oc(n3)[C@@H](NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)[C@@H](NC(=O)c7coc2n7)CCCCN)CCCCN)C

IUPAC InChI

InChI=1S/C32H34N10O8/c1-15-23-31-38-20(12-48-31)26(44)35-17(7-3-5-9-33)27-39-22(13-46-27)29-40-21(14-47-29)28-37-19(11-45-28)25(43)36-18(8-4-6-10-34)30-41-24(16(2)49-30)32(42-23)50-15/h11-14,17-18H,3-10,33-34H2,1-2H3,(H,35,44)(H,36,43)/t17-,18-/m0/s1

IUPAC InChI key

VFOYOVBIUSPROZ-ROUUACIJSA-N
L2H

wwPDB Information

Atom count

84 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned