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Summary Geometry Related PDB entries

G95

Summary

Name:	N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
Formula:	C20 H18 N4 O S
Formal charge:	0
Formula weight:	362.448 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
OpenEye OEToolkits	1.5.0	N-[(1S)-2-amino-1-phenyl-ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN
SMILES_CANONICAL	CACTVS	3.341	NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
SMILES	CACTVS	3.341	NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H](CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
InChI	InChI	1.03	InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKey	InChI	1.03	TWYNGDRSMHRPSY-MRXNPFEDSA-N

223532

數據於2024-08-07公開中

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