ISDA: 8F1G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X8N

IUPAC Name: (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccc(-c2ccccc2)cc1)Nc1nnn[nH]1

InChI: InChI=1S/C16H15N5O/c22-15(17-16-18-20-21-19-16)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H2,17,18,19,20,21,22)

InChI Key: QBJLQAVYHHSQPX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 Cl N5 O4

Molecular weight: 415.830

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[(2~{S})-3-[4-(3-chlorophenyl)phenyl]-1-oxidanylidene-1-(1~{H}-1,2,3,4-tetrazol-5-ylamino)propan-2-yl]oxypropanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nnn[NH]1)C(Cc1ccc(cc1)c1cccc(Cl)c1)OC(C)C(=O)O
InChI	InChI	1.06	InChI=1S/C19H18ClN5O4/c1-11(18(27)28)29-16(17(26)21-19-22-24-25-23-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16H,9H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)/t11-,16-/m0/s1
InChIKey	InChI	1.06	YSQNVTHQOQFUOS-ZBEGNZNMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O[C@@H](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O
SMILES	CACTVS	3.385	C[CH](O[CH](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)O)O[C@@H](Cc1ccc(cc1)c2cccc(c2)Cl)C(=O)Nc3[nH]nnn3
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)O)OC(Cc1ccc(cc1)c2cccc(c2)Cl)C(=O)Nc3[nH]nnn3

Chemical Database Mapping

Database	Reference ID
PubChem	68755219
SureChEMBL	SCHEMBL3711423