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A1CJS

A1CJS
Name:	(3R)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid
Formula:	C15 H12 Br N5 O3
SMILES:	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cnc12
InChi:	InChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m1/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3R)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid

A1CJV

A1CJV
Name:	(3R)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C16 H14 N4 O4
SMILES:	Oc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H14N4O4/c21-10-3-1-9(2-4-10)12(7-13(22)23)20-16(24)14-11-5-6-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m1/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3R)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

A1CJY

A1CJY
Name:	(2S,3R)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C17 H16 N4 O3
SMILES:	O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
InChi:	InChI=1S/C17H16N4O3/c1-10(17(23)24)13(11-5-3-2-4-6-11)21-16(22)14-12-7-8-18-15(12)20-9-19-14/h2-10,13H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-,13+/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(2S,3R)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

A1CJZ

A1CJZ
Name:	(3R)-3-(3-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C17 H16 N4 O3
SMILES:	Cc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C17H16N4O3/c1-10-3-2-4-11(7-10)13(8-14(22)23)21-17(24)15-12-5-6-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m1/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3R)-3-(3-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

A1CKA

A1CKA
Name:	(3S)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C16 H13 F N4 O3
SMILES:	Fc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H13FN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3S)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

A1CKB

A1CKB
Name:	(3S)-3-phenyl-3-[(9H-purine-6-carbonyl)amino]propanoic acid
Formula:	C15 H13 N5 O3
SMILES:	O=C(O)CC(NC(=O)c1ncnc2[NH]cnc12)c1ccccc1
InChi:	InChI=1S/C15H13N5O3/c21-11(22)6-10(9-4-2-1-3-5-9)20-15(23)13-12-14(18-7-16-12)19-8-17-13/h1-5,7-8,10H,6H2,(H,20,23)(H,21,22)(H,16,17,18,19)/t10-/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3S)-3-phenyl-3-[(9H-purine-6-carbonyl)amino]propanoic acid

A1CKE

A1CKE
Name:	(3S)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid
Formula:	C17 H16 N4 O3
SMILES:	O=C(O)CC(NC(=O)c1ncnc2[NH]cc(C)c12)c1ccccc1
InChi:	InChI=1S/C17H16N4O3/c1-10-8-18-16-14(10)15(19-9-20-16)17(24)21-12(7-13(22)23)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3S)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid

A1CKF

A1CKF
Name:	(3S)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid
Formula:	C17 H16 N4 O3
SMILES:	O=C(O)CC(NC(=O)c1nc(C)nc2[NH]ccc12)c1ccccc1
InChi:	InChI=1S/C17H16N4O3/c1-10-19-15(12-7-8-18-16(12)20-10)17(24)21-13(9-14(22)23)11-5-3-2-4-6-11/h2-8,13H,9H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3S)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid

A1CKI

A1CKI
Name:	(3S)-3-(3-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C16 H14 N4 O4
SMILES:	Oc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H14N4O4/c21-10-3-1-2-9(6-10)12(7-13(22)23)20-16(24)14-11-4-5-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3S)-3-(3-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

A1CKJ

A1CKJ
Name:	(2R,3S)-2-hydroxy-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C16 H14 N4 O4
SMILES:	O=C(O)C(O)C(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
InChi:	InChI=1S/C16H14N4O4/c21-13(16(23)24)11(9-4-2-1-3-5-9)20-15(22)12-10-6-7-17-14(10)19-8-18-12/h1-8,11,13,21H,(H,20,22)(H,23,24)(H,17,18,19)/t11-,13+/m0/s1
Definition date:	2025-07-24
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(2R,3S)-2-hydroxy-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

A1CL6

A1CL6
Name:	(2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name)
Formula:	C42 H43 Cl2 N5 O7
SMILES:	Cc1cc(cc(C)c1Cl)OCCCc1c2ccc(Cl)c3c2n2c1C(=O)N(CC2C)c1cc(OC)c(OC)c2cc(n(CCCOCc4nn(C)cc34)c21)C(=O)O
InChi:	InChI=1S/C42H43Cl2N5O7/c1-22-15-25(16-23(2)36(22)44)56-14-7-9-26-27-10-11-30(43)35-29-20-46(4)45-31(29)21-55-13-8-12-47-33(42(51)52)17-28-37(47)32(18-34(53-5)40(28)54-6)48-19-24(3)49(38(27)35)39(26)41(48)50/h10-11,15-18,20,24H,7-9,12-14,19,21H2,1-6H3,(H,51,52)/t24-/m1/s1
Definition date:	2025-08-05
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name)

A1CRZ

A1CRZ
Name:	(3P)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
Formula:	C19 H12 Cl N3
SMILES:	Clc1cc(c(nn1)c1ccc2ccccc2c1)c1ccncc1
InChi:	InChI=1S/C19H12ClN3/c20-18-12-17(14-7-9-21-10-8-14)19(23-22-18)16-6-5-13-3-1-2-4-15(13)11-16/h1-12H
Definition date:	2025-09-02
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(3P)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

A1JBJ

A1JBJ
Name:	1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
Formula:	C26 H21 F3 N8 S
SMILES:	Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4
InChi:	InChI=1S/C26H21F3N8S/c1-37-24-21(15-32-37)23(31-14-16-5-4-10-30-13-16)35-22(36-24)17-6-2-8-19(11-17)33-25(38)34-20-9-3-7-18(12-20)26(27,28)29/h2-13,15H,14H2,1H3,(H,31,35,36)(H2,33,34,38)
Definition date:	2025-04-28
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

A1JHA

A1JHA
Name:	6-[(3-fluorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione
Formula:	C15 H11 F N2 O3
SMILES:	Fc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1
InChi:	InChI=1S/C15H11FN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2,(H,17,19)(H,18,20)
Definition date:	2025-06-17
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	6-[(3-fluorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione

A1JHB

A1JHB
Name:	6-[2-(2-fluorophenyl)ethoxy]-2,3-dihydrophthalazine-1,4-dione
Formula:	C16 H13 F N2 O3
SMILES:	Fc1ccccc1CCOc2ccc3C(=O)NNC(=O)c3c2
InChi:	InChI=1S/C16H13FN2O3/c17-14-4-2-1-3-10(14)7-8-22-11-5-6-12-13(9-11)16(21)19-18-15(12)20/h1-6,9H,7-8H2,(H,18,20)(H,19,21)
Definition date:	2025-06-17
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	6-[2-(2-fluorophenyl)ethoxy]-2,3-dihydrophthalazine-1,4-dione

A1JHC

A1JHC
Name:	6-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione
Formula:	C15 H11 Cl N2 O3
SMILES:	Clc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1
InChi:	InChI=1S/C15H11ClN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2,(H,17,19)(H,18,20)
Definition date:	2025-06-17
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	6-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione

A1JLW

A1JLW
Name:	2-[(9~{R})-8-oxa-7-boranidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]ethanoic acid
Formula:	C9 H8 B O3
SMILES:	OC(=O)C[CH]1O[B-]c2ccccc12
InChi:	InChI=1S/C9H10BO3/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-4,8H,5,10H2,(H,11,12)/q-1/t8-/m1/s1
Definition date:	2025-07-30
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	2-[(9~{R})-8-oxa-7-boranidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]ethanoic acid

A1L4A

A1L4A
Name:	2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one
Formula:	C23 H22 N2 O5
SMILES:	COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C23H22N2O5/c1-13-16(22(28)21-18(26)5-4-6-19(21)27)11-12-17-20(13)23(29)25(24(17)2)14-7-9-15(30-3)10-8-14/h7-12,26H,4-6H2,1-3H3
Definition date:	2024-09-18
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one

A1L6R

A1L6R
Name:	(1~{S},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
Formula:	C24 H27 N7 O5 S
SMILES:	COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH](O)c3ncc(C)cn3)nnc2c4cccc(C)n4
InChi:	InChI=1S/C24H27N7O5S/c1-14-12-25-22(26-13-14)21(32)16(3)37(33,34)30-24-29-28-23(17-9-6-8-15(2)27-17)31(24)20-18(35-4)10-7-11-19(20)36-5/h6-13,16,21,32H,1-5H3,(H,29,30)/t16-,21+/m0/s1
Definition date:	2024-12-09
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(1~{S},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide

A1MBL

A1MBL
Name:	(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide
Formula:	C23 H23 F2 N5 O2 S
SMILES:	CC(=O)N([CH](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4
InChi:	InChI=1S/C23H23F2N5O2S/c1-15(31)30(18-4-2-16(3-5-18)20-8-11-28-33-20)21(19-14-26-12-13-27-19)22(32)29-17-6-9-23(24,25)10-7-17/h2-5,8,11-14,17,21H,6-7,9-10H2,1H3,(H,29,32)/t21-/m1/s1
Definition date:	2025-08-27
Last modified:	2025-09-12
Release date:	2025-09-17
Identifier:	(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide

2P6

2P6
Name:	(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
Formula:	C20 H27 N3 O2
SMILES:	O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
InChi:	InChI=1S/C20H27N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18,21H,4-6,9-14H2/t17-,18-/m0/s1
Synonyms:	KYP-2047, bound form
Definition date:	2012-03-15
Last modified:	2025-09-12
Identifier:	(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile

VDW

VDW
Name:	[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
Formula:	C10 H18 N3 O6 S
SMILES:	[NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
Definition date:	2021-05-07
Last modified:	2025-09-10
Release date:	2021-05-26
Identifier:	[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium

9UT

9UT
Name:	1,3-thiazole-2,4-dione
Formula:	C3 H3 N O2 S
SMILES:	O=C1NC(=O)[SH]=C1
InChi:	InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1,7H,(H,4,5,6)
Definition date:	2017-07-14
Last modified:	2025-09-10
Release date:	2018-10-10
Identifier:	1,3-thiazole-2,4-dione

PRE

PRE
Name:	PREPHENIC ACID
Formula:	C10 H10 O6
SMILES:	OC1C=CC(CC(=O)C(=O)O)(C=C1)C(=O)O
InChi:	InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+
Definition date:	1999-07-08
Last modified:	2025-09-09
Identifier:	(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

DAH

DAH
Name:	3,4-DIHYDROXYPHENYLALANINE
Formula:	C9 H11 N O4
SMILES:	Oc1ccc(CC(N)C(=O)O)cc1O
InChi:	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Synonyms:	L-DOPA
Definition date:	1999-07-08
Last modified:	2025-09-09
Identifier:	3-hydroxy-L-tyrosine

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