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PDB Info pages Status search Chemie search: 35418 results BIRD

YLR

YLR
Name:	(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
Formula:	C22 H20 N2 O2 S
SMILES:	NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21
InChi:	InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)/t17-,19+,22+/m0/s1
Definition date:	2023-12-05
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

YM9

YM9
Name:	(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
Formula:	C15 H10 Cl F N2 O2
SMILES:	Fc1cc(c2cc3nc[NH]c3c(c2)C(=O)O)c(Cl)cc1C
InChi:	InChI=1S/C15H10ClFN2O2/c1-7-2-11(16)9(5-12(7)17)8-3-10(15(20)21)14-13(4-8)18-6-19-14/h2-6H,1H3,(H,18,19)(H,20,21)
Definition date:	2023-02-09
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid

YME

YME
Name:	(2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid
Formula:	C16 H10 Cl N O3
SMILES:	O=C(O)c1cc(nc2c(Cl)cccc12)c1ccccc1O
InChi:	InChI=1S/C16H10ClNO3/c17-12-6-3-5-9-11(16(20)21)8-13(18-15(9)12)10-4-1-2-7-14(10)19/h1-8,19H,(H,20,21)
Definition date:	2023-02-09
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid

YMI

YMI
Name:	3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
Formula:	C11 H9 F N2 O2
SMILES:	Cn1nc(cc1C(=O)O)c1ccc(F)cc1
InChi:	InChI=1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
Definition date:	2023-02-09
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

YMO

YMO
Name:	(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C21 H20 F N5 O
SMILES:	Fc1cc(ccc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccccc1
InChi:	InChI=1S/C21H20FN5O/c1-2-6-17-12-19(28)27-21(24-17)25-20(26-27)23-13-16-10-9-15(11-18(16)22)14-7-4-3-5-8-14/h3-5,7-12H,2,6,13H2,1H3,(H2,23,24,25,26)
Definition date:	2023-02-09
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

YMT

YMT
Name:	(6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid
Formula:	C22 H17 Cl N2 O2
SMILES:	O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1)c1ccc(C)cc1Cl
InChi:	InChI=1S/C22H17ClN2O2/c1-14-7-8-17(20(23)9-14)16-10-18(22(26)27)19-13-25(24-21(19)11-16)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,26,27)
Definition date:	2023-02-09
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid

VP1

VP1
Name:	Fluorenylmethyloxycarbonyl chloride
Formula:	C15 H11 Cl O2
SMILES:	ClC(=O)OCC1c2ccccc2c3ccccc13
InChi:	InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
Definition date:	2023-03-22
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	9~{H}-fluoren-9-ylmethyl carbonochloridate

WC9

WC9
Name:	(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
Formula:	C25 H42 N2 O6 S
SMILES:	CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O
InChi:	InChI=1S/C25H42N2O6S/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1
Definition date:	2023-09-29
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)

WG5

WG5
Name:	4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
Formula:	C18 H10 F3 N O3 S2
SMILES:	S=C1SC(=C/c2ccc(cc2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F
InChi:	InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-
Definition date:	2023-10-03
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid

WOX

WOX
Name:	(5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one
Formula:	C19 H18 F2 N2 O2 S
SMILES:	Cc1ccsc1C2=NO[C]3(CCCN(Cc4c(F)cccc4F)C3=O)C2
InChi:	InChI=1S/C19H18F2N2O2S/c1-12-6-9-26-17(12)16-10-19(25-22-16)7-3-8-23(18(19)24)11-13-14(20)4-2-5-15(13)21/h2,4-6,9H,3,7-8,10-11H2,1H3/t19-/m0/s1
Definition date:	2023-10-10
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one

WP2

WP2
Name:	(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
Formula:	C18 H16 F2 N2 O2 S
SMILES:	Cc1ccsc1C2=NO[C]3(CCN(Cc4c(F)cccc4F)C3=O)C2
InChi:	InChI=1S/C18H16F2N2O2S/c1-11-5-8-25-16(11)15-9-18(24-21-15)6-7-22(17(18)23)10-12-13(19)3-2-4-14(12)20/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1
Definition date:	2023-10-10
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one

A1H0F

A1H0F
Name:	(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
Formula:	C5 H8 F2 O3
SMILES:	OC[CH]1OCC(F)(F)[CH]1O
InChi:	InChI=1S/C5H8F2O3/c6-5(7)2-10-3(1-8)4(5)9/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
Definition date:	2023-12-15
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol

A1H4B

A1H4B
Name:	3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid
Formula:	C23 H22 N6 O5 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C23H22N6O5S/c24-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(34-22)9-35-8-12-4-14(6-15(5-12)23(32)33)13-2-1-3-25-7-13/h1-7,10-11,16,18-19,22,30-31H,8-9H2,(H,32,33)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
Synonyms:	3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid
Definition date:	2024-02-13
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid

I0B

I0B
Name:	5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine
Formula:	C30 H38 Br N11 O4
SMILES:	Brc1cccc(c1)NC(=N)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C30H38BrN11O4/c31-20-8-4-9-21(14-20)40-29(33)34-10-5-12-41(13-11-35-30(45)36-15-19-6-2-1-3-7-19)16-22-24(43)25(44)28(46-22)42-18-39-23-26(32)37-17-38-27(23)42/h1-4,6-9,14,17-18,22,24-25,28,43-44H,5,10-13,15-16H2,(H2,32,37,38)(H3,33,34,40)(H2,35,36,45)/t22-,24-,25-,28-/m1/s1
Definition date:	2023-05-01
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine

I6I

I6I
Name:	N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid
Formula:	C32 H38 F N7 O12
SMILES:	O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2NC(N)=NC(=O)c21)C(=O)O)C(=O)O
InChi:	InChI=1S/C32H38FN7O12/c33-18-15-16(3-1-2-13-40-14-12-19-26(40)28(46)39-32(34)38-19)4-5-17(18)27(45)37-22(31(51)52)7-10-24(42)35-20(29(47)48)6-9-23(41)36-21(30(49)50)8-11-25(43)44/h4-5,12,14-15,20-22H,1-3,6-11,13H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/t20-,21+,22+/m0/s1
Definition date:	2023-07-27
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid

XG3

XG3
Name:	N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
Formula:	C14 H9 Cl2 F3 N2 O2
SMILES:	Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(F)(F)F
InChi:	InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
Definition date:	2023-11-01
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea

XOB

XOB
Name:	1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione
Formula:	C15 H12 N2 O5 S
SMILES:	ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
InChi:	InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m1/s1
Definition date:	2023-06-08
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione

Y5C

Y5C
Name:	4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
Formula:	C17 H17 F N4 O3
SMILES:	O=C(O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21
InChi:	InChI=1S/C17H17FN4O3/c18-12-9-10(4-5-11(12)16(24)25)3-1-2-7-22-8-6-13-14(22)15(23)21-17(19)20-13/h4-6,8-9H,1-3,7H2,(H,24,25)(H3,19,20,21,23)
Definition date:	2023-06-12
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid

Y5Z

Y5Z
Name:	N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
Formula:	C27 H31 F N6 O9
SMILES:	O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O)O
InChi:	InChI=1S/C27H31FN6O9/c28-16-13-14(3-1-2-11-34-12-10-17-22(34)24(39)33-27(29)32-17)4-5-15(16)23(38)31-19(26(42)43)6-8-20(35)30-18(25(40)41)7-9-21(36)37/h4-5,10,12-13,18-19H,1-3,6-9,11H2,(H,30,35)(H,31,38)(H,36,37)(H,40,41)(H,42,43)(H3,29,32,33,39)/t18-,19-/m0/s1
Definition date:	2023-06-12
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid

RK3

RK3
Name:	(1S,3S,4R,5R,7R,15R,16S,17R)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol
Formula:	C17 H21 N5 O13 P2
SMILES:	O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O2)n4cnc5c6nccn6cnc45
InChi:	InChI=1S/C17H21N5O13P2/c23-10-7-3-30-36(26,27)35-37(28,29)31-4-8-13(34-17(33-7)11(10)24)12(25)16(32-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-25H,3-4H2,(H,26,27)(H,28,29)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
Synonyms:	1''-3'gc(etheno)ADPR
Definition date:	2022-11-30
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(1~{S},3~{S},4~{R},5~{R},7~{R},15~{R},16~{S},17~{R})-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol

C55

C55
Name:	(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid
Formula:	C8 H11 N3 O7
SMILES:	O=C(CO/N=C/C(=O)NCC(=O)O)NCC(=O)O
InChi:	InChI=1S/C8H11N3O7/c12-5(9-2-7(14)15)1-11-18-4-6(13)10-3-8(16)17/h1H,2-4H2,(H,9,12)(H,10,13)(H,14,15)(H,16,17)/b11-1+
Definition date:	2024-02-15
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid (non-preferred name)

U4R

U4R
Name:	(2E)-but-2-en-1-yl dihydrogen phosphate
Formula:	C4 H9 O4 P
SMILES:	O=P(O)(O)OCC=CC
InChi:	InChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+
Definition date:	2023-08-30
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(2E)-but-2-en-1-yl dihydrogen phosphate

U5O

U5O
Name:	(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
Formula:	C5 H11 O4 P
SMILES:	O=P(O)(O)OCC(C)=CC
InChi:	InChI=1S/C5H11O4P/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/b5-3+
Definition date:	2023-08-30
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate

U69

U69
Name:	2-cyclopentylideneethyl dihydrogen phosphate
Formula:	C7 H13 O4 P
SMILES:	O=P(O)(O)OCC=C1CCCC1
InChi:	InChI=1S/C7H13O4P/c8-12(9,10)11-6-5-7-3-1-2-4-7/h5H,1-4,6H2,(H2,8,9,10)
Definition date:	2023-08-30
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	2-cyclopentylideneethyl dihydrogen phosphate

U7M

U7M
Name:	1-butyl-3-(4-sulfamoylphenyl)urea
Formula:	C11 H17 N3 O3 S
SMILES:	CCCCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-9-4-6-10(7-5-9)18(12,16)17/h4-7H,2-3,8H2,1H3,(H2,12,16,17)(H2,13,14,15)
Synonyms:	4-(3-butylureido)benzenesulfonamide
Definition date:	2023-01-27
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	1-butyl-3-(4-sulfamoylphenyl)urea

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