Chemical Components in the PDB

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1T7 : Summary

Code

1T7

One-letter code

X

Molecule name

3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
OpenEye OEToolkits 1.7.6 2-[3-azanyl-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid

Formula

C29 H26 N4 O2

Formal charge

0

Molecular weight

462.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
SMILES CACTVS 3.385 NC(=N)c1ccc2N[CH](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc(cc(c4)N)c5ccccc5C(=O)O
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc2c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4ccccc4C(=O)O)c5ccccc5)/N

IUPAC InChI

InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1

IUPAC InChI key

XUJJWQQLMFLJKO-SQHAQQRYSA-N
1T7

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-04

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned