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VPI

VPI
Name:	[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula:	C17 H34 N3 O8 P
SMILES:	CC(=O)NCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C17H34N3O8P/c1-13(21)18-9-6-4-5-7-10-19-14(22)8-11-20-16(24)15(23)17(2,3)12-28-29(25,26)27/h15,23H,4-12H2,1-3H3,(H,18,21)(H,19,22)(H,20,24)(H2,25,26,27)/t15-/m0/s1
Definition date:	2023-08-02
Last modified:	2024-09-27
Release date:	2023-11-01
Identifier:	[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

S1B

S1B
Name:	4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
Formula:	C15 H19 B N2 O4
SMILES:	CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
InChi:	InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
Synonyms:	1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
Definition date:	2020-11-04
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	1,3,3-trimethyl-4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one

UGQ

UGQ
Name:	2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline
Formula:	C16 H17 N O2 S
SMILES:	Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc3C2
InChi:	InChI=1S/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3
Definition date:	2021-02-17
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline

UUR

UUR
Name:	2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C22 H33 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21-/m0/s1
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

VAY

VAY
Name:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
Formula:	C22 H24 Br N5 O7 S2
SMILES:	C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O
InChi:	InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1
Definition date:	2020-07-22
Last modified:	2024-09-27
Release date:	2021-03-10
Identifier:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate

SUU

SUU
Name:	(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
Formula:	C16 H13 N5 O
SMILES:	NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
Definition date:	2022-07-11
Last modified:	2024-09-27
Release date:	2022-08-31
Identifier:	(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

YVP

YVP
Name:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:	C31 H40 N6 O5
SMILES:	CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:	InChI=1S/C31H40N6O5/c1-3-18-42-19-16-28(39)35-26(20-23-11-6-4-7-12-23)29(40)37-27(21-24-13-8-5-9-14-24)30(41)36-25(22(2)38)15-10-17-34-31(32)33/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t25-,26+,27-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide

S1E

S1E
Name:	N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
Formula:	C22 H20 B N O3
SMILES:	OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
InChi:	InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
Synonyms:	1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
Definition date:	2020-11-05
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	1-oxidanyl-~{N},~{N}-bis(phenylmethyl)-3~{H}-2,1-benzoxaborole-6-carboxamide

UUU

UUU
Name:	(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H15 N O5
SMILES:	C1(C(C(C(C(C1CO)N)O)O)O)O
InChi:	InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4-,5-,6-,7-/m0/s1
Definition date:	2016-04-13
Last modified:	2024-09-27
Release date:	2017-05-10
Identifier:	(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

ZK2

ZK2
Name:	(2-methylphenyl)methanol
Formula:	C8 H10 O
SMILES:	Cc1ccccc1CO
InChi:	InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
Definition date:	2023-06-27
Last modified:	2024-09-27
Release date:	2023-11-15
Identifier:	(2-methylphenyl)methanol

N5U

N5U
Name:	1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
Formula:	C12 H19 N3 O
SMILES:	CCC(=O)N1CCCC[CH]1c2cncn2C
InChi:	InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1
Definition date:	2022-08-12
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one

PMP

PMP
Name:	4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE
Formula:	C8 H13 N2 O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CN)C
InChi:	InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
Synonyms:	PYRIDOXAMINE-5'-PHOSPHATE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate

UUW

UUW
Name:	N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Formula:	C31 H46 N4 O3
SMILES:	CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1
Synonyms:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
Definition date:	2021-03-21
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide

XZ6

XZ6
Name:	7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula:	C8 H9 N2 O2 S
SMILES:	Cc1csc2N=C(CO)CC(=O)[n]12
InChi:	InChI=1S/C8H9N2O2S/c1-5-4-13-8-9-6(3-11)2-7(12)10(5)8/h4,11H,2-3H2,1H3
Definition date:	2023-11-14
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one

YVV

YVV
Name:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:	C35 H44 N4 O7
SMILES:	C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:	InChI=1S/C35H44N4O7/c1-3-20-45-21-18-31(40)38-29(22-25-11-7-5-8-12-25)35(44)39-30(23-26-13-9-6-10-14-26)34(43)37-28(15-16-32(41)46-4-2)24-27-17-19-36-33(27)42/h1,5-14,27-30H,4,15-24H2,2H3,(H,36,42)(H,37,43)(H,38,40)(H,39,44)/t27-,28+,29+,30-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

RN2

RN2
Name:	Calpeptin
Formula:	C20 H32 N2 O4
SMILES:	CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
InChi:	InChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
Definition date:	2020-10-09
Last modified:	2024-09-27
Release date:	2020-10-28
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-oxidanylhexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

PMS

PMS
Name:	phenylmethanesulfonic acid
Formula:	C7 H8 O3 S
SMILES:	O=S(=O)(O)Cc1ccccc1
InChi:	InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
Definition date:	2009-08-24
Last modified:	2024-09-27
Identifier:	phenylmethanesulfonic acid

YGX

YGX
Name:	(1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
Formula:	C7 H14 O6
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3+,4-,5-,6-,7-/m0/s1
Definition date:	2023-06-15
Last modified:	2024-09-27
Release date:	2023-10-04
Identifier:	(1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

AMP

AMP
Name:	ADENOSINE MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5'-adenylic acid

QUI

QUI
Name:	2-CARBOXYQUINOXALINE
Formula:	C9 H6 N2 O2
SMILES:	O=C(O)c1nc2ccccc2nc1
InChi:	InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	quinoxaline-2-carboxylic acid

YVY

YVY
Name:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:	C31 H39 N5 O6
SMILES:	CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:	InChI=1S/C31H39N5O6/c1-3-18-42-19-16-28(38)34-26(20-23-11-6-4-7-12-23)29(39)36-27(21-24-13-8-5-9-14-24)30(40)35-25(22(2)37)15-10-17-33-31(32)41/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,34,38)(H,35,40)(H,36,39)(H3,32,33,41)/t25-,26+,27-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide

QUJ

QUJ
Name:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
Formula:	C14 H16 N2 O3
SMILES:	CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid

ZK8

ZK8
Name:	hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid
Formula:	C16 H21 N2 O4 P
SMILES:	CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O
InChi:	InChI=1S/C16H21N2O4P/c1-2-3-4-5-12-23(20,21)22-14-9-7-11-18-16(14)15-13(19)8-6-10-17-15/h6-11,19H,2-5,12H2,1H3,(H,20,21)
Definition date:	2023-06-27
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid

YVZ

YVZ
Name:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H37 F3 N4 O4
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C24H37F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h12-17H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1
Definition date:	2023-02-24
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

S1K

S1K
Name:	2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Formula:	C16 H15 B O5
SMILES:	OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc12
InChi:	InChI=1S/C16H15BO5/c18-16(19)9-15-13-8-12(6-7-14(13)17(20)22-15)21-10-11-4-2-1-3-5-11/h1-8,15,20H,9-10H2,(H,18,19)/t15-/m0/s1
Synonyms:	2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid
Definition date:	2020-11-05
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	2-[(3~{S})-1-oxidanyl-5-phenylmethoxy-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid

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