Chemical Components in the PDB

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1RH : Summary

Code

1RH

One-letter code

X

Molecule name

N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide
OpenEye OEToolkits 1.7.6 (2S)-N-[(3S)-1-(4-aminophenyl)carbonyl-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxidanylidene-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

Formula

C32 H33 N5 O4

Formal charge

0

Molecular weight

551.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2c1c(cccc1)N(C(=O)C(NC(=O)C(NC)C)C2)Cc4c3ccccc3ccc4OC)c5ccc(N)cc5
SMILES CACTVS 3.370 CN[CH](C)C(=O)N[CH]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5ccc(cc5)N)NC
Canonical SMILES CACTVS 3.370 CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N[C@H]1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5ccc(cc5)N)NC

IUPAC InChI

InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1

IUPAC InChI key

BXNIMYHZUMCTGM-FNZWTVRRSA-N
1RH

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned