ISDA: 9N9T

A1BWH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BWH

IUPAC Name: N-[(2S)-3-cyclopropyl-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H](CC1CC1)C(=O)NCC[C@@H]1CCCNC1=O)c1cc2ccccc2[nH]1

InChI: InChI=1S/C22H28N4O3/c27-20-15(5-3-10-23-20)9-11-24-21(28)18(12-14-7-8-14)26-22(29)19-13-16-4-1-2-6-17(16)25-19/h1-2,4,6,13-15,18,25H,3,5,7-12H2,(H,23,27)(H,24,28)(H,26,29)/t15-,18-/m0/s1

InChI Key: SCCSRZDINAEVHD-YJBOKZPZSA-N

Physiochemical Descriptor:

Formula: C24 H31 F N4 O5

Molecular weight: 474.525

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 6

Rotatable Bonds: 12

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(2S)-3-cyclopropyl-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3,4-bis(oxidanyl)-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-7-fluoranyl-1~{H}-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C(O)CO
InChI	InChI	1.06	InChI=1S/C24H31FN4O5/c25-16-5-1-3-14-10-19(27-21(14)16)24(34)29-18(9-13-6-7-13)23(33)28-17(20(31)12-30)11-15-4-2-8-26-22(15)32/h1,3,5,10,13,15,17-18,20,27,30-31H,2,4,6-9,11-12H2,(H,26,32)(H,28,33)(H,29,34)/t15-,17-,18-,20+/m0/s1
InChIKey	InChI	1.06	SXZDNPUJTOHKJI-TXJVSEOTSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3
SMILES	CACTVS	3.385	OC[CH](O)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2cc([nH]c2c(c1)F)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)[C@@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2cc([nH]c2c(c1)F)C(=O)NC(CC3CC3)C(=O)NC(CC4CCCNC4=O)C(CO)O

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